Science Inventory

Ecological Structure Activity Relationships

Citation:

Description:

Ecological Structure Activity Relationships, v1.00a, February 2009
ECOSAR (Ecological Structure Activity Relationships) is a personal computer software program that is used to estimate the toxicity of chemicals used in industry and discharged into water. The program predicts the toxicity of industrial chemicals to aquatic organisms such as fish, invertebrates, and algae by using Structure Activity Relationships (SARs). The program estimates a chemical's acute (short-term) toxicity and, when available, chronic (long-term or delayed) toxicity. ECOSAR uses SARs to predict the effective concentrations (EC) from chemical structure; structure via SMILES or chemical class functional groups; SARs sorted by chemical class. SARs express the correlations between a compound's physicochemical properties and its aquatic toxicity. SARs measured for one compound can be used to predict the toxicity of similar compounds belonging to the same chemical class. ECOSAR v1.00a contains over 120 chemical classes and over 440 SARs based on publicly available and confidential experimental data. Additional acute and chronic toxicity values for data poor classes are estimated through the use of acute-to-chronic ratios (ACRs).

Record Details:

Record Type:MODEL

Product Published Date:10/29/2003

Record Last Revised:07/02/2010

Record ID: 74900

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Keywords:

SAR, Structure Activity Relationships, aquatic toxicity, acute, chronic, fish, Daphnia, algae, ecotoxicity, SMILES notation, Octanol/water partitioning coefficient (K_OW),

Model Keywords:

Clean Water Act (CWA), Chronic and Acute Diseases among Plants and Animals, Biomass Changes, Population changes, Ecological Indicators, Body Burden - Dose (e.g., phamacokinetics, retention, transformation), Deterministic, providing single values for key model outputs, Predicts for static conditions, Water (e.g., surface water, ground water), Point Source (e.g., tank, spill, stack, discharge pipe), Chemical (e.g., organic, inorganic, toxics), Toxic Substances Control Act (TSCA), Federal Insecticide, Fungicide, and Rodenticide Act (FIFRA),

Model Detail:

Model Evaluation :Individual SARs are validated with measured data as valid measured test data become available; SARs validated by comparing predicted ECs with measured ECs via ratios (perfect predition = 1), ratios within +/- 10X considered accurate. Test chemicals were a random assortment of industrial chemicals. Not all SARs have been individually validated. See U.S. EPA/EC Joint Project on the Evaluation of (Quantitative) Structure Activity Relationships: Final report (17MB PDF ) and OECD's Monograph: Joint Project on the Evaluation of (Quantitative) Structure Activity Relationships (159KB PDF) Minimum Pre-Market Data/Structure Activity Relationships Study
Also:
Hulzebos EM, Posthumus R. 2003;
Kaiser KLE, et al. 1999;
Moore DRJ, Breton RL, and MacDonald DB. 2003;
Nabholz JV, et al. 1993;
Posthumus R, Sloof W. 2001

Model URL :http://www.epa.gov/opptintr/newchems/tools/21ecosar.htm

Model Guidance Documents :ECOSAR User’s Guide (2009). Risk Assessment Division (7403), Office of Pollution Prevention and Toxics, U.S. Environmental Protection Agency, 1200 Pennsylvania Ave., N.W., Washington, DC 20460. Available at: http://www.epa.gov/oppt/newchems/tools/ecosarusersguide.pdf

Model Decision Documents :Download the last ECOSAR Technical Reference manual (470 Kb PDF).

OPPT's report: U.S. EPA/EC Joint Project on the Evaluation of (Quantitative) Structure Activity Relationships: Final report (17MB PDF )

OECD's Monograph: Joint Project on the Evaluation of (Quantitative) Structure Activity Relationships (159KB PDF)

Minimum Pre-Market Data/Structure Activity Relationships Study (list of several WP documents).

Model Download Information :Download and install ECOSAR at no cost from the U.S. EPA website at: http://www.epa.gov/oppt/newchems/tools/21ecosar.htm

modelcontactinfo :Agency Contact:
Kelly E. Mayo-Bean, U.S. EPA
Risk Assessment Division (7403M)
1200 Pennsylvania Ave., N.W.
Washington, DC 20460-0001
Phone: 202-564-7662
Fax: 202-564-9063
email: mayo.kelly@epa.gov

Developer Contact:
Bill Meylan
Syracuse Research Corporation
Environmental Science Center
301 Plainfield Road, Suite 350
Syracuse, NY 13212
Phone: 315 452-8421
Email: meylan@srcinc.com

Philip H. Howard
Syracuse Research Corporation
Environmental Science Center
301 Plainfield Road, Suite 350
Syracuse, NY 13212
Phone: 315 452-8417
Email: howardp@srcinc.com

Model Inputs :Octanol/water partitioning coefficient (KOW) and molecular weight. Charge density and other information may also be required for some chemical classes. Descriptions of chemical structures, using Simplified Molecular Input Line Entry System (SMILES) notation. SMILES is a widely used language for describing chemical structures.

Model Outputs :SAR class, ECs (Acute and Chronic effects levels in mg/L or ppm), warnings when EC is greater than S, and Kow and MW limitations for SAR

otheruserdocs :ECOSAR Technical Reference Manual (2009). Risk Assessment Division (7403), Office of Pollution Prevention and Toxics, U.S. Environmental Protection Agency, 1200 Pennsylvania Ave., N.W., Washington, DC 20460. Available at: http://www.epa.gov/oppt/newchems/tools/ecosartechfinal.pdf

Model Computer Requirements:

Model Operating Systems Needs :Software Required: Microsoft Windows 95 or later (including 98, ME, NT, XP and Vista).

Model Hardware Needs :Minimum requirements are an IBM-compatible computer with an 80386 or 80286 processor and 640 KB RAM. At least 512 to 550 KB RAM must be free for acceptable performance, and expanded memory will improve performance.

Model Programming Language(s) :The model uses EPISuite

other_req :None